N-(3-methylbutan-2-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 354427
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC(C(C)C)C)cc1
• Canonical SMILES: CC(C(Nc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)16(3)24-20-7-6-17(13-23-20)21(26)25-11-8-18(9-12-25)27-19-5-4-10-22-14-19/h4-7,10,13-16,18H,8-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: DCZKGIHALFKWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylbutan-2-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(3-methylbutan-2-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(1,2-dimethylpropyl)-5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0276732
• LogD (pH = 7.4): 2.2135108
• Log P: 2.2162185
• 摩尔折射率: 107.2705 cm^3
• 极化性: 40.462776 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.96
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5